N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 410005
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2n3c(=NCC3)sc2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCc1csc2=NCCn12
• InChI: InChI=1S/C17H19N5O2S/c1-11-2-3-12(8-14(11)22-7-4-18-16(22)24)15(23)20-9-13-10-25-17-19-5-6-21(13)17/h2-3,8,10H,4-7,9H2,1H3,(H,18,24)(H,20,23)
• InChIKey: BJCMTHIWJCIQQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.817294
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.10691138
• LogD (pH = 7.4): 0.43113732
• Log P: 0.44507018
• 摩尔折射率: 98.9701 cm^3
• 极化性: 36.392437 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.95
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4